Pentafluorobenzoic acid (HCID 11770)

개요

Pentafluorobenzoic acid is a perfluorinated compound. It is functionally related to a benzoic acid.

이름 및 식별자

우선 이름: Pentafluorobenzoic acid
IUPAC: 2,3,4,5,6-pentafluorobenzoic acid
현지명: 펜타플루오로벤조산
영어명: Pentafluorobenzoic acid
분자식: C7HF5O2
분자량: 212.07

이름 및 동의어

Pentafluorobenzoic acid602-94-82,3,4,5,6-Pentafluorobenzoic acidPerfluorobenzoic acidBENZOIC ACID, PENTAFLUORO-B4JCP8R5GJDTXSID4060527NSC-88337CHEBI:46796RefChem:859803DTXCID7042772210-026-6

이름 더 보기

펜타플루오로벤조산펜타플루오로벤조산(PENTAFLUOROBENZOICACID)2,3,4,5,6-pentafluoropropane acidPENTAFLRARECHEM AL BO 0017Pentafluorobenzoic aentafluorobenzoic acidpentafluoro-benzoicaciPPENTAFLUOROBENZOIC ACID

C7HF5O22,3,4,5,6-PentafluorobenzoicacidMFCD00002406BRN 2054395SCHEMBL2039154-09-00-00956 (Beilstein Handbook Reference)2,3,4,5,6-Pentafluorobenzoic acid, 99%P0806

데이터베이스 식별자

CAS: 602-94-8
PubChem CID: 11770
DTXSID: DTXSID4060527
ChEMBL: CHEMBL3092378
ChEBI: CHEBI:46796
UNII: B4JCP8R5GJ
EC Number: 210-026-6
Nikkaji: J43.496E

물성

구조 계산 물성

XLogP: 2
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 7
회전 가능 결합 수: 1
무거운 원자 수: 14
형식 전하: 0
복잡도: 220

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Benzoic Acid Derivatives

SpringerMaterials PropertiesBoiling point

Boiling Point220 °C @760 [mm Hg]

Physical DescriptionWhite crystalline powder; [Alfa Aesar MSDS]

Ionization Efficiency · 6건

Negative

0.61

10.5

Agilent XCT

Electrospray ionization

ammonia (10nM)

물리화학적 성질

녹는점: 100 · 100-102 °C (lit.)
끓는 점: 220 °C · 220 °C (lit.)
밀도: 1 · 1,944 g/cm3
인화점: 219 · 219-221°C
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름, 메탄올(약간)에 용해됨
산도 계수 (pKa): 1.75 · 1.75(at 25℃)
물리적 상태: 수정 같은
색상: 하얀색
BRN: 2054395 · 2054395
InChI: InChI=1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
InChIKey: YZERDTREOUSUHF-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=C(F)C(F)=C(F)C(F)=C1F
NIST: Benzoic acid, pentafluoro-(602-94-8)
EPA: Benzoic acid, pentafluoro- (602-94-8)

화학적 성질

white to light yellow crystal powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (67.2%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 58 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationChemical: Benzoic acid, pentafluoro-

Hazards SummaryCauses rigidity (including catalepsy) and muscle contraction or spasticity in intraperitoneal lethal-dose studies of mice (LD50 = 178 mg/kg); [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS] See 2,3,6-Trichlorobenzoic acid.

Hazard Classes and CategoriesAcute Tox. 3 (67.2%)

안전 및 보호

Protective Action Criteria (PAC) · 3건

0.58 [mg/m3]

6.4 [mg/m3]

39 [mg/m3]

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: DH6195000
ridadr: UN 2811 6.1/PG 3
독성: LD50 ipr-mus: 178 mg/kg JMCMAR 11,1020,68
HS 번호: 29163900
risk_code: 25-36/37/38
hazard_code: T,Xi
safety_code: 26-45-36/37/39-24/25
위험 등급: IRRITANT
기존화학 물질: KE-27936
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

UsesSynthetic Polymer MALDI Matrix Compounds

General Manufacturing InformationBenzoic acid, 2,3,4,5,6-pentafluoro-: ACTIVE

응용 분야 · 1건

용도Pentafluorobenzoic acid serves as a precursor in the development of antibacterial and antimicrobial drugs such as sparfloxacin and rufloxacin[1]. It acts as a reagent for synthesizing 1H,1H,7H-dodecafluoroheptyl pentafluorobenzoate from 1H,1H,7H-dodecafluoro-1-heptanol, utilizing DMAP and EDCI in dichloromethane at room temperature[2].